Molecule

ID:32735

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BFO₄
Molecular Mass
211.9827032
Exact Mass
212.06561742
Charge
0
InChI
InChI=1S/C9H10BFO4/c1-2-15-9(12)6-3-4-7(10(13)14)8(11)5-6/h3-5,13-14H,2H2,1H3
InChIKey
HBXIRLABZXFDAX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(c(c1)F)B(O)O
Isomeric Smiles
c1(c(cc(cc1)C(=O)OCC)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.975362
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2679567
LogD (pH = 7.4)
2.1674407
Log P
2.2694
Molar Refractivity
47.5938
Polarizability
19.562588
Polar Surface Area
66.76
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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